2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide

C20H27N5O2 — CID 78042408

IUPAC2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide
SMILESCC(C)(C)C(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCOC1
InChIInChI=1S/C20H27N5O2/c1-20(2,3)19(26)22-9-7-16-24-15-11-23-18-14(6-8-21-18)17(15)25(16)13-5-4-10-27-12-13/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3,(H,21,23)(H,22,26)
InChIKeyGYGLNIFCMTUDMO-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.97
Rot. Bonds4

About 2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide

2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide (PubChem CID 78042408) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide
PubChem CID78042408
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide
SMILESCC(C)(C)C(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCOC1
InChIInChI=1S/C20H27N5O2/c1-20(2,3)19(26)22-9-7-16-24-15-11-23-18-14(6-8-21-18)17(15)25(16)13-5-4-10-27-12-13/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3,(H,21,23)(H,22,26)
InChIKeyGYGLNIFCMTUDMO-UHFFFAOYSA-N
XLogP2.97
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide with MolForge

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Related Compounds

1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea
CID 78042414
2-[3-[4-(methylsulfonylmethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 123897610
[3-(1-methylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 174352526
N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 163800455
cyclopropylmethyl N-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate
CID 58395407
2-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 58395541
3-[4-(4-propyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 53341498
2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142705
[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
CID 140566227
[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758
N-(2,2-dimethylpropyl)-2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)acetamide
CID 135142881
N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
CID 67346165

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide (CID 78042408) is 2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide is CC(C)(C)C(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCOC1.
What is the InChIKey of 2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide?
The InChIKey is GYGLNIFCMTUDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-20(2,3)19(26)22-9-7-16-24-15-11-23-18-14(6-8-21-18)17(15)25(16)13-5-4-10-27-12-13/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3,(H,21,23)(H,22,26).
What are the key properties of 2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide?
2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide has a molecular weight of 369.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide is sourced from PubChem (CID 78042408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).